3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

C17H19NO3 — CID 162368663

IUPAC3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCC(=O)CC1(O)C(=O)N2c3c(cccc31)C(C)=CC2(C)C
InChIInChI=1S/C17H19NO3/c1-10-8-16(3,4)18-14-12(10)6-5-7-13(14)17(21,15(18)20)9-11(2)19/h5-8,21H,9H2,1-4H3
InChIKeyQCYIDYFZMUZTIY-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.40
Rot. Bonds2

About 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one

3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (PubChem CID 162368663) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.

Molecular Properties

Compound Name3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
PubChem CID162368663
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
SMILESCC(=O)CC1(O)C(=O)N2c3c(cccc31)C(C)=CC2(C)C
InChIInChI=1S/C17H19NO3/c1-10-8-16(3,4)18-14-12(10)6-5-7-13(14)17(21,15(18)20)9-11(2)19/h5-8,21H,9H2,1-4H3
InChIKeyQCYIDYFZMUZTIY-UHFFFAOYSA-N
XLogP2.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one with MolForge

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Related Compounds

(3R)-1-butyl-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 41254776
3-hydroxy-7-methyl-1-nonyl-3-(2-oxopropyl)indol-2-one
CID 18888313
ethyl (3S)-2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
CID 2002369
1-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-7-methyl-3-(2-oxopropyl)indol-2-one
CID 6499655
7-chloro-3-hydroxy-1-octyl-3-(2-oxopropyl)indol-2-one
CID 18888515
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]-7-methyl-3-(2-oxopropyl)indol-2-one
CID 51921804
methyl 2-(2,2,4,8-tetramethylquinolin-1-yl)butanoate
CID 132649846
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241
3-hydroxy-5,7-dimethyl-3-(2-oxopropyl)-1-propylindol-2-one
CID 18888342
1-butyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 18888396
(3S)-1-benzyl-3-hydroxy-4,7-dimethyl-3-(2-oxopropyl)indol-2-one
CID 41254809
7-chloro-3-hydroxy-1-[3-(2-methylphenoxy)propyl]-3-(2-oxopropyl)indol-2-one
CID 18888558

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The IUPAC name of 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one (CID 162368663) is 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one.
What is the SMILES notation for 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The canonical SMILES for 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is CC(=O)CC1(O)C(=O)N2c3c(cccc31)C(C)=CC2(C)C.
What is the InChIKey of 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
The InChIKey is QCYIDYFZMUZTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-8-16(3,4)18-14-12(10)6-5-7-13(14)17(21,15(18)20)9-11(2)19/h5-8,21H,9H2,1-4H3.
What are the key properties of 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one?
3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one has a molecular weight of 285.34 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one is sourced from PubChem (CID 162368663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).